GENERAL INFO

Title: 000240232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -429.579419679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -1.2049 1.4177 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6603 -65.4907 -66.8380 5.2901 -5.7649 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -429.579397467 Eh
Zero-point correction 0.272716 Eh
Thermal correction to Energy 0.285654 Eh
Thermal correction to Enthalpy 0.286598 Eh
Thermal correction to Gibbs Free Energy 0.233700 Eh
Sum of electronic and zero-point Energies -429.306681 Eh
Sum of electronic and thermal Energies -429.293744 Eh
Sum of electronic and thermal Enthalpies -429.292799 Eh
Sum of electronic and thermal Free Energies -429.345697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 -1.0856 -1.5106 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5108 -65.4764 -66.9179 -4.7976 -6.0863 0.2728

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